7B3E

Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2

7B3E の概要

• エントリーDOI: 10.2210/pdb7b3e/pdb
• 分子名称: Main Protease, 1,2-ETHANEDIOL, CHLORIDE ION, ... (6 entities in total)
• 機能のキーワード: sars-cov-2, mpro, 3clpro, exscalate4cov, drug discovery, elettra, viral protein, myricetin
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 68966.69

構造登録者

Costanzi, E.,Demitri, N.,Giabbai, B.,Storici, P. (登録日: 2020-11-30, 公開日: 2021-01-13, 最終更新日: 2024-01-31)

• 主引用文献: Kuzikov, M.,Costanzi, E.,Reinshagen, J.,Esposito, F.,Vangeel, L.,Wolf, M.,Ellinger, B.,Claussen, C.,Geisslinger, G.,Corona, A.,Iaconis, D.,Talarico, C.,Manelfi, C.,Cannalire, R.,Rossetti, G.,Gossen, J.,Albani, S.,Musiani, F.,Herzog, K.,Ye, Y.,Giabbai, B.,Demitri, N.,Jochmans, D.,Jonghe, S.,Rymenants, J.,Summa, V.,Tramontano, E.,Beccari, A.R.,Leyssen, P.,Storici, P.,Neyts, J.,Gribbon, P.,Zaliani, A.; Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.; Acs Pharmacol Transl Sci, 4:1096-1110, 2021; PubMed: 35287429; DOI: 10.1021/acsptsci.0c00216

実験手法

X-RAY DIFFRACTION (1.77 Å)